Semiempirical electronic structure methods drastically approximate or neglect interactions and are among the fastest quantum chemical approaches. They encompass tight-binding methods used by the condensed matter physicists and semiempirical molecular orbital methods used by the quantum chemists to solve problems that are difficult to treat with less approximate methods. The accuracy and generalizability of the semiempirical methods are continuously improving, more recently with machine learning. The aim of this Special Topic Issue is to capture the status and encourage an exchange of ideas in this exciting research area between quantum chemists, condensed matter physicists, biophysical chemists, and materials scientists.
Topics covered include, but are not limited to:
- Development of tight-binding methods and semiempirical molecular orbital methods
- Cutting edge and new applications of semiempirical electronic structure methods in chemical physics
- Enhancing semiempirical electronic structure methods with machine learning
Stefan Grimme, Universität Bonn
Benjamin Hourahine, University of Strathclyde
Pavlo O. Dral, Xiamen University
David Manolopoulos, University of Oxford
Michele Ceriotti, EPFL Institute of Materials
David Sherrill, Georgia Institute of Technology
Angelos Michaelides, University of Cambridge
Please note that papers will be published as normal when they are ready in a regular issue of the journal and will populate on a virtual collection page within a few days of publication. Inclusion in the collection will not cause delay in publication.
How to submit:
- Please submit through the online submission system.
- Under manuscript type → select Article or Communication, as appropriate
- Under manuscript information → Manuscript classification → select Special Topic: “Modern Semiempirical Electronic Structure Methods”